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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1214598
CHEMBL1214598
Compound Name UMIFENOVIR
ChEMBL Synonyms Arbidol | UMIFENOVIR
Max Phase 0
Trade Names
Molecular Formula C22H25BrN2O3S

Additional synonyms for CHEMBL1214598 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)c1c(CSc2ccccc2)n(C)c3cc(Br)c(O)c(CN(C)C)c13
Standard InChI InChI=1S/C22H25BrN2O3S/c1-5-28-22(27)20-18(13-29-14-9-7-6-8- ...
Download InChI
Standard InChI Key KCFYEAOKVJSACF-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1214598

Molecule Features

CHEMBL1214598 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Virus DiseasesD014777EFO:0000763viral disease0ATC

Clinical Data

ClinicalTrials.gov UMIFENOVIR
The Cochrane Collaboration UMIFENOVIR

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL1214598. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL4159 Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens 0.998
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.994
CHEMBL5514 Huntingtin Homo sapiens 0.975
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.968
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.964
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.962
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.929
CHEMBL2392 DNA polymerase beta Homo sapiens 0.902
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.899
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.875
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.853
CHEMBL2903 Arachidonate 15-lipoxygenase Homo sapiens 0.842
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.822
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.765
CHEMBL3356 Cytochrome P450 1A2 Homo sapiens 0.609
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.502
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.239
CHEMBL1075189 Pyruvate kinase isozymes M1/M2 Homo sapiens 0.234



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2903 Arachidonate 15-lipoxygenase Homo sapiens 0.995
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.994
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.985
CHEMBL4159 Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens 0.980
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.980
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.966
CHEMBL5514 Huntingtin Homo sapiens 0.954
CHEMBL1293255 15-hydroxyprostaglandin dehydrogenase [NAD+] Homo sapiens 0.863
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.845
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.809
CHEMBL4143 Calpain 2 Sus scrofa 0.788
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.768
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.746
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.647
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.644
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.630
CHEMBL1075322 G-protein coupled receptor 55 Homo sapiens 0.559
CHEMBL4361 Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens 0.542
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.419
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.383

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
477.4 476.0769 5.18 7 54.7 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 1 5 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.02 8.67 5.07 3.65 3 29 0.38

Structural Alerts

There are 4 structural alerts for CHEMBL1214598. To view alerts please click here.

Compound Cross References

ATC J - ANTIINFECTIVES FOR SYSTEMIC USE
J05 - ANTIVIRALS FOR SYSTEMIC USE
J05A - DIRECT ACTING ANTIVIRALS
J05AX - Other antivirals
J05AX13 - umifenovir

ChemSpider ChemSpider:KCFYEAOKVJSACF-UHFFFAOYSA-N
PubChem SID: 26662180

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1214598



ACToR 131707-25-0 5674-91-9
BindingDB 83797
ChEBI 134730
DrugBank DB13609
DrugCentral 4868
eMolecules 2092842
EPA CompTox Dashboard DTXSID60895015
FDA SRS 93M09WW4RU
IBM Patent System C94CD00D03C4522447DC526B1A91538A
Mcule MCULE-3169804935
MolPort MolPort-000-271-936 MolPort-000-814-166
Nikkaji J439.246I
PDBe 75U
PubChem 28446253 131411
PubChem: Thomson Pharma 96071247
SureChEMBL SCHEMBL1068701
ZINC ZINC000019907652

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/KCFYEAOKVJSACF-UHFFFAOYSA-N spacer
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